CID 455911

Pyranocoumarin ome deriv.

Structural Information

Molecular Formula

C₁₆H₁₈O₅

SMILES

CC1(C(C(C2=C(O1)C=CC3=C2OC(=O)C=C3)OC)OC)C

InChI

InChI=1S/C16H18O5/c1-16(2)15(19-4)14(18-3)12-10(21-16)7-5-9-6-8-11(17)20-13(9)12/h5-8,14-15H,1-4H3

InChIKey

DDIJCQQECYDBJB-UHFFFAOYSA-N

Compound name

9,10-dimethoxy-8,8-dimethyl-9,10-dihydropyrano[2,3-f]chromen-2-one

Related CIDs

2D Structure

compound 2d structure

1
Annotation Hits: 1
References: 1
Patents: 290.11542 Da
Monoisotopic Mass: 1.9
XlogP (predicted)

Profile

Predicted Collision Cross Section

m/z: mass to charge ratio of the adduct.
Predicted Collision Cross Section (CCS) values (Å²) per adduct calculated using CCSbase.
Adduct	m/z	Predicted CCS (Å²)
[M+H]+	291.122696	161.9
[M+Na]+	313.104638	172.8
[M-H]-	289.108144	169.6
[M+NH4]+	308.149243	179.7
[M+K]+	329.078578	173.0
[M+H-H2O]+	273.112680	155.1
[M+HCOO]-	335.113621	180.0
[M+CH3COO]-	349.129271	203.9
[M+Na-2H]-	311.090086	170.2
[M]+	290.11487142	169.1
[M]-	290.11596858	169.1

Literature stripe

literature stripe

Patent stripe

patents stripe